2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide

C14H14INO — CID 14438048

IUPAC2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
SMILESCc1cccc[n+]1CC(=O)c1ccccc1.[I-]
InChIInChI=1S/C14H14NO.HI/c1-12-7-5-6-10-15(12)11-14(16)13-8-3-2-4-9-13;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyFJTHUKVTIDGPCK-UHFFFAOYSA-M
MW339.18 g/mol
LogP-0.83
Rot. Bonds3

About 2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide

2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide (PubChem CID 14438048) has the molecular formula C14H14INO and a molecular weight of 339.18 g/mol. Its IUPAC name is 2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide.

Molecular Properties

Compound Name2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
PubChem CID14438048
Molecular FormulaC14H14INO
Molecular Weight339.18 g/mol
Exact Mass339.01
IUPAC Name2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
SMILESCc1cccc[n+]1CC(=O)c1ccccc1.[I-]
InChIInChI=1S/C14H14NO.HI/c1-12-7-5-6-10-15(12)11-14(16)13-8-3-2-4-9-13;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyFJTHUKVTIDGPCK-UHFFFAOYSA-M
XLogP-0.83
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide
CID 14438050
1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 3128667
1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959290
1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959287
2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone
CID 5137291
2-(2-benzoylpyridin-1-ium-1-yl)-1-phenylethanone
CID 11417680
1-phenyl-2-(2-propylpyridin-1-ium-1-yl)ethanone
CID 3259639
2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 4203223
2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide
CID 17372803
1-phenacylpyridin-1-ium-2-carboxamide
CID 26612065
2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731698
2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone
CID 87591158

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide?
The IUPAC name of 2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide (CID 14438048) is 2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide.
What is the SMILES notation for 2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide?
The canonical SMILES for 2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide is Cc1cccc[n+]1CC(=O)c1ccccc1.[I-].
What is the InChIKey of 2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide?
The InChIKey is FJTHUKVTIDGPCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14NO.HI/c1-12-7-5-6-10-15(12)11-14(16)13-8-3-2-4-9-13;/h2-10H,11H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide?
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide has a molecular weight of 339.18 g/mol, XLogP of -0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide is sourced from PubChem (CID 14438048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).